2-methoxyethyl 5-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C24H25FN2O5 — CID 55719565

IUPAC2-methoxyethyl 5-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c1C
InChIInChI=1S/C24H25FN2O5/c1-15-21(24(29)31-13-12-30-3)16(2)27-22(15)23(28)26-14-17-4-8-19(9-5-17)32-20-10-6-18(25)7-11-20/h4-11,27H,12-14H2,1-3H3,(H,26,28)
InChIKeyZRLLUVFICKKOST-UHFFFAOYSA-N
MW440.47 g/mol
LogP4.30
Rot. Bonds9

About 2-methoxyethyl 5-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

2-methoxyethyl 5-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55719565) has the molecular formula C24H25FN2O5 and a molecular weight of 440.47 g/mol. Its IUPAC name is 2-methoxyethyl 5-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55719565
Molecular FormulaC24H25FN2O5
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name2-methoxyethyl 5-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c1C
InChIInChI=1S/C24H25FN2O5/c1-15-21(24(29)31-13-12-30-3)16(2)27-22(15)23(28)26-14-17-4-8-19(9-5-17)32-20-10-6-18(25)7-11-20/h4-11,27H,12-14H2,1-3H3,(H,26,28)
InChIKeyZRLLUVFICKKOST-UHFFFAOYSA-N
XLogP4.30
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 2,4-dimethyl-5-[(4-propan-2-yloxyphenyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 55719061
2-methoxyethyl 5-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 60610383
2-methoxyethyl 2,4-dimethyl-5-[(4-phenoxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 46488018
ethyl 5-[4-(4-fluorophenoxy)butylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42572307
methyl 5-[2-(4-methoxyphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51157865
methyl 5-[(3,4-dimethoxyphenyl)methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27647414
methyl 2,4-dimethyl-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 17409445
2-O-[2-(4-methoxyphenyl)ethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2662743
2-methoxyethyl 2,4-dimethyl-5-[(2-morpholin-4-yl-4-pyridinyl)methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 46473108
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 86832502
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55719565) is 2-methoxyethyl 5-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c1C.
What is the InChIKey of 2-methoxyethyl 5-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ZRLLUVFICKKOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O5/c1-15-21(24(29)31-13-12-30-3)16(2)27-22(15)23(28)26-14-17-4-8-19(9-5-17)32-20-10-6-18(25)7-11-20/h4-11,27H,12-14H2,1-3H3,(H,26,28).
What are the key properties of 2-methoxyethyl 5-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
2-methoxyethyl 5-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 440.47 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55719565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).